3A7J - chain A | Serine/threonine kinase 24
Structure information
PDB: | 3A7J |
PubMed: | 20124694 |
Release date: | 2010-02-02 |
Resolution: | 1.5 Å |
Kinase: | STK24 (MST3) |
Family: | STE20 |
Group: | STE |
Species: | HUMAN |
Quality Score: | 8 |
Missing Residues: | 0 |
Missing Atoms: | 0 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | Yes (2.6Å) |
ASP rotation (xDFG.81) : | 345° |
PHE rotation (xDFG.82) : | 17° |
Activation loop position: | -3.1Å |
αC-helix position: | 17.2Å |
G-rich loop angle: | 55.7° |
G-rich loop distance: | 16.6Å |
G-rich loop rotation: | 63.1° |
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond ligand
H-bond protein
I3
H-bond ligand
H-bond protein
I4
H-bond protein
I5
H-bond protein
I7
H-bond ligand
I11
H-bond ligand
Binding pocket sequence
Uniprot | EKIGKGSFGEVFKVAIKIIDIQQEITVLSQCDPYVTKYYGSWIIMEYLGGGSALDLLEPYLHSEKKIHRDIKAANVLLLADFGVA |
Structure: | EKIGKGSFGEVFKVAIKIIDIQQEITVLSQCDPYVTKYYGSWIIMEYLGGGSALDLLEPYLHSEKKIHRDIKAANVLLLADFGVA |
Modified residues
Residue 178 (not in pocket)
Phosphorylated threonine
Orthosteric ligand
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
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This ligand targets the following (sub)pockets:
Main pockets | |
---|---|
Front | |
Gate | |
Back |
Subpockets | |
---|---|
FP-I | |
FP-II | |
BP-I-A | |
BP-I-B | |
BP-II-in | |
BP-II-A-in | |
BP-II-B-in | |
BP-II-out | |
BP-II-B | |
BP-III | |
BP-IV | |
BP-V |
Kinase-ligand interactions
■ Hydrophobic ♦ Aromatic face-to-face ♦ Aromatic face-to-edge ▲ H-bond donor ▲ H-bond acceptor ● Ionic positive ● Ionic negative
I | g.l | II | III | αC | |||||||||||||||
1 E 28 | 2 K 29 | 3 I 30 | 4 G 31 | 5 K 32 | 6 G 33 | 7 S 34 | 8 F 35 | 9 G 36 | 10 E 37 | 11 V 38 | 12 F 39 | 13 K 40 | 14 V 50 | 15 A 51 | 16 I 52 | 17 K 53 | 18 I 54 | 19 I 55 | 20 D 66 |
■ | ■ | ■ | ■ | ▲ | ■ | ■ | ▲● | ||||||||||||
αC | b.l | IV | |||||||||||||||||
21 I 67 | 22 Q 68 | 23 Q 69 | 24 E 70 | 25 I 71 | 26 T 72 | 27 V 73 | 28 L 74 | 29 S 75 | 30 Q 76 | 31 C 77 | 32 D 78 | 33 P 80 | 34 Y 81 | 35 V 82 | 36 T 83 | 37 K 84 | 38 Y 85 | 39 Y 86 | 40 G 87 |
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 S 88 | 42 W 96 | 43 I 97 | 44 I 98 | 45 M 99 | 46 E 100 | 47 Y 101 | 48 L 102 | 49 G 103 | 50 G 104 | 51 G 105 | 52 S 106 | 53 A 107 | 54 L 108 | 55 D 109 | 56 L 110 | 57 L 111 | 58 E 112 | 59 P 113 | 60 Y 134 |
■ | ▲ | ■ | ■▲ | ||||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 L 135 | 62 H 136 | 63 S 137 | 64 E 138 | 65 K 139 | 66 K 140 | 67 I 141 | 68 H 142 | 69 R 143 | 70 D 144 | 71 I 145 | 72 K 146 | 73 A 147 | 74 A 148 | 75 N 149 | 76 V 150 | 77 L 151 | 78 L 152 | 79 L 160 | 80 A 161 |
■ | |||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 162 | 82 F 163 | 83 G 164 | 84 V 165 | 85 A 166 | |||||||||||||||
Binding affinities
ChEMBL ID:CHEMBL14830Bioaffinities: 2 records for 1 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | Mitogen-activated protein kinase kinase kinase 7 | 4.2 | 4.2 | 5.4 | pKd | 2 |